Search results for: density functional theoretical

Authors: Arenkala Kichu

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This paper consolidates and tries to bring out the findings that investigated in Kohima and Mokokchung districts in Nagaland, which is in the northeastern part of India. The aim of this paper is to test the speaking and writing skills of the undergraduate learners who opt functional English as one of their papers. functional English is taught in just two colleges; Fazl Ali College and Kohima Colleges, out of 15 government and 36 private colleges in the state. This research (based on several observations made by Naga researchers) hypothesizes that functional English enhances competencies at the undergraduate level, which would open doors to work, learn more and better prospects. It is expected that learners in Functional English class, which follows the communicative language teaching method, might be the answers to those problems, as to why proficiency level still leaves much to be desired, in spite of the advent of the education over a hundred years ago. This type of teaching follows only in functional English class in these two colleges.

Keywords: enhancing competencies, speaking skills, undergraduate level, writing skills

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Authors: Todor Penchev, Dimitar Karastojanov, Ivan Altaparmakov

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For briquetting of metal chips are used hydraulic and mechanical presses. The density of the briquettes in this case is about 60% - 70 % on the density of solid metal. In this work are presented the results of experimental studies for briquetting of metal chips, by using a new technology for impact briquetting. The used chips are by Armco iron, steel, cast iron, copper, aluminum and brass. It has been found that: (i) in a controlled impact the density of the briquettes can be increases up to 30%; (ii) at the same specific impact energy Es (J/sm3) the density of the briquettes increases with increasing of the impact velocity; (iii), realization of the repeated impact leads to decrease of chips density, which can be explained by distribution of elastic waves in the briquette.

Keywords: briquetting, chips briquetting, impact briquetting, controlled impact

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Authors: Charintorn Suwannawong, Tananpon Yavilas, Sopida Boonaneksap, Chotika Viriyarattanasak, Chairath Tangduangdee

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With increasing aging population and health conscious consumers, the demand for health promoting products such as functional foods, dietary supplements, and nutraceutical products has continuously increased in Thailand. Nevertheless, the strategic framework for regulatory functional food developments in Thailand is still unclear. The objective of this study was to survey stakeholders’ perspectives on three scopes, consisting of 1) the current status 2) obstacles, and 3) future trend for the development and production of functional foods in Thailand. A survey was conducted by interviewing ten experts from governmental organization, industrial sector and academic institute. The obtained results show that there is no established definition for functional foods in Thailand. There is a variety of raw materials that are capable to be potential ingredients for functional food production in Thailand and exported to global market. However, the scaling up technology into a commercial production is limited. Moreover, there is a need to establish the infrastructures, such as testing laboratory, and regulatory standards for quality control and ensuring product safety. This information is useful for government in the development of the strategic framework and policy statement on improvement of functional food industry in Thailand.

Keywords: functional foods, interview, perspective, Thailand

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Authors: Joseph E. Estevez, Mahdi Ghazizadeh, James G. Ryan, Ajit D. Kelkar

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Radiation shielding is an obstacle in long duration space exploration. Boron Nitride Nanotubes (BNNTs) have attracted attention as an additive to radiation shielding material due to B10’s large neutron capture cross section. The B10 has an effective neutron capture cross section suitable for low energy neutrons ranging from 10-5 to 104 eV and hydrogen is effective at slowing down high energy neutrons. Hydrogenated BNNTs are potentially an ideal nanofiller for radiation shielding composites. We use Molecular Dynamics (MD) Simulation via Material Studios Accelrys 6.0 to model the Young’s Modulus of Hydrogenated BNNTs. An extrapolation technique was employed to determine the Young’s Modulus due to the deformation of the nanostructure at its theoretical density. A linear regression was used to extrapolate the data to the theoretical density of 2.62g/cm3. Simulation data shows that the hydrogenated BNNTs will experience a 11% decrease in the Young’s Modulus for (6,6) BNNTs and 8.5% decrease for (8,8) BNNTs compared to non-hydrogenated BNNT’s. Hydrogenated BNNTs are a viable option as a nanofiller for radiation shielding nanocomposite materials for long range and long duration space exploration.

Keywords: boron nitride nanotube, radiation shielding, young modulus, atomistic modeling

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Authors: Wirot Likittrakulwong, Pisit Poolprasert, Tossaporn Incharoen

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Germinated paddy rice (GPR) has the potential to be used as a feed ingredient. However, their properties have not been fully investigated. This paper examined the nutrient digestibility and the relationship to immune activity in Roman hens fed with GPR. It was found that true and apparent metabolizable energy (ME) values of GPR were 3.20 and 3.28 kcal/g air dry, respectively. GPR exhibited high content of phytonutrients, especially GABA. GPR showed similar protein profiles in comparison to non-germinated paddy rice. For immune activity, the feed with GPR enhanced the immune activity of Roman hens under high stocking density stress as evidenced by the activity of superoxide dismutase (SOD) and lysozyme activity. In this study, GPR is proved to be a good source of functional ingredient for chicken feed.

Keywords: germinated paddy rice, nutrient digestibility, immune activity, functional property

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Authors: Sundaram Chandrasekaran, Seung Hyun Hur

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Exploring strategies for oxygen vacancy engineering under mild conditions and understanding the relationship between dislocations and photoelectrochemical (PEC) cell performance are challenging issues for designing high performance PEC devices. Therefore, it is very important to understand that how the oxygen vacancies (VO) or other defect states affect the performance of the photocatalyst in photoelectric transfer. So far, it has been found that defects in nano or micro crystals can have two possible significances on the PEC performance. Firstly, an electron-hole pair produced at the interface of photoelectrode and electrolyte can recombine at the defect centers under illumination of light, thereby reducing the PEC performances. On the other hand, the defects could lead to a higher light absorption in the longer wavelength region and may act as energy centers for the water splitting reaction that can improve the PEC performances. Even if the dislocation growth of ZnO has been verified by the full density functional theory (DFT) calculations and local density approximation calculations (LDA), it requires further studies to correlate the structures of ZnO and PEC performances. Exploring the hybrid structures composed of graphene oxide (GO) and ZnO nanostructures offer not only the vision of how the complex structure form from a simple starting materials but also the tools to improve PEC performances by understanding the underlying mechanisms of mutual interactions. As there are few studies for the ZnO growth with other materials and the growth mechanism in those cases has not been clearly explored yet, it is very important to understand the fundamental growth process of nanomaterials with the specific materials, so that rational and controllable syntheses of efficient ZnO-based hybrid materials can be designed to prepare nanostructures that can exhibit significant PEC performances. Herein, we fabricated various ZnO nanostructures such as hollow sphere, bucky bowl, nanorod and triangle, investigated their pH dependent growth mechanism, and correlated the PEC performances with them. Especially, the origin of well-controlled dislocation-driven growth and its transformation mechanism of ZnO nanorods to triangles on the GO surface were discussed in detail. Surprisingly, the addition of GO during the synthesis process not only tunes the morphology of ZnO nanocrystals and also creates more oxygen vacancies (oxygen defects) in the lattice of ZnO, which obviously suggest that the oxygen vacancies be created by the redox reaction between GO and ZnO in which the surface oxygen is extracted from the surface of ZnO by the functional groups of GO. On the basis of our experimental and theoretical analysis, the detailed mechanism for the formation of specific structural shapes and oxygen vacancies via dislocation, and its impact in PEC performances are explored. In water splitting performance, the maximum photocurrent density of GO-ZnO triangles was 1.517mA/cm-2 (under UV light ~ 360 nm) vs. RHE with high incident photon to current conversion Efficiency (IPCE) of 10.41%, which is the highest among all samples fabricated in this study and also one of the highest IPCE reported so far obtained from GO-ZnO triangular shaped photocatalyst.

Keywords: dislocation driven growth, zinc oxide, graphene oxide, water splitting

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Authors: Xvelian Qin

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Urban "organic renewal" based on the development of existing resources in high-density urban areas has become the mainstream of urban development in the new era. As an important stock resource of public space in high-density urban areas, promoting its value remodeling is an effective way to alleviate the shortage of public space resources. However, due to the lack of evaluation links in the process of underpass space renewal, a large number of underpass space resources have been left idle, facing the problems of low space conversion efficiency, lack of accuracy in development decision-making, and low adaptability of functional positioning to citizens' needs. Therefore, it is of great practical significance to construct the evaluation system of under-bridge space renewal potential and explore the renewal mode. In this paper, some of the under-bridge spaces in the main urban area of Chongqing are selected as the research object. Through the questionnaire interviews with the users of the built excellent space under the bridge, three types of six levels and twenty-two potential evaluation indexes of "objective demand factor, construction feasibility factor and construction suitability factor" are selected, including six levels of land resources, infrastructure, accessibility, safety, space quality and ecological environment. The analytical hierarchy process and expert scoring method are used to determine the index weight, construct the potential evaluation system of the space under the bridge in high-density urban areas of Chongqing, and explore the direction of renewal and utilization of its suitability.

Keywords: space under bridge, potential evaluation, high density urban area, updated using

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Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: Anthony Chidi Ezika, Gbolahan Joseph Adekoya, Emmanuel Rotimi Sadiku, Yskandar Hamam, Suprakas Sinha Ray

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High-energy-density polymer/ceramic composites require a high breakdown strength and dielectric constant. Interface polarization and electric percolation are responsible for the high dielectric constant. In order to create composite dielectrics, high conductivity ceramic particles are combined with polymers to increase the dielectric constant. In this study, bonding and the non-uniform distribution of charges in the ceramic/ceramic interface zone are investigated using density functional theory (DFT) modeling. This non-uniform distribution of charges is intended to improve the ceramic/ceramic interface's dipole polarization (dielectric response). The interfacial chemical bond formation can also improve the structural stability of the hybrid filler and, consequently, of the composite films. To comprehend the electron-transfer process, the density of state and electron localization function of the PPy with hybrid fillers are also studied. The polymer nanocomposite is anticipated to provide a suitable dielectric response for energy storage applications.

Keywords: energy storage, V₂C/ ZnS hybrid, polypyrrole, MXene, nanocomposite, dielectric

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Authors: Nicolas Haber

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The study addresses the design process of integrated product-service offerings as a measure of answering environmental sustainability concerns by replacing stand-alone physical artefacts with comprehensive solutions relying on functional results rather than conventional product sales. However, views regarding this transformation are dissimilar and differentiated: The study discusses the importance and requirements of product-service systems before analysing the theoretical studies accomplished in the extent of their design and development processes. Based on this, a framework, built on a design science approach, is proposed, where the distinct approaches from the literature are merged towards a unified structure serving as a generic methodology to designing product-service systems. Each stage of this model is then developed to present a holistic design proposal called the Functional Engineered Product-Service System (FEPSS) model. Product-service systems are portrayed as customisable solutions tailored to specific settings and defined circumstances. Moreover, the approaches adopted to guide the design process are diversified. A thorough analysis of the design strategies and development processes however, allowed the extraction of a design backbone, valid to varied situations and contexts whether they are product-oriented, use-oriented or result-oriented. The goal is to guide manufacturers towards an eased adoption of these integrated offerings, given their inherited environmental benefits, by proposing a robust all-purpose design process.

Keywords: functional product, integrated product-service offerings, product-service systems, sustainable design

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Authors: Vanessa Vasconcelos, Mariza A. S. Bigonha

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In order to facilitate both processes, this paper presents HaskellFL, a tool that uses fault localization techniques to locate a logical error in Haskell code. The Haskell subset used in this work is sufficiently expressive for those studying functional programming to get immediate help debugging their code and to answer questions about key concepts associated with the functional paradigm. HaskellFL was tested against functional programming assignments submitted by students enrolled at the functional programming class at the Federal University of Minas Gerais and against exercises from the Exercism Haskell track that are publicly available on GitHub. Furthermore, the EXAM score was chosen to evaluate the tool’s effectiveness, and results showed that HaskellFL reduced the effort needed to locate an error for all tested scenarios. Results also showed that the Ochiai method was more effective than Tarantula.

Keywords: debug, fault localization, functional programming, Haskell

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Authors: Laurent Thiry, Michel Hassenforder

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This paper presents a general approach to implement efficient queries’ interpreters in a functional programming language. Indeed, most of the standard tools actually available use an imperative and/or object-oriented language for the implementation (e.g. Java for Jena-Fuseki) but other paradigms are possible with, maybe, better performances. To proceed, the paper first explains how to model data structures and queries in a functional point of view. Then, it proposes a general methodology to get performances (i.e. number of computation steps to answer a query) then it explains how to integrate some optimization techniques (short-cut fusion and, more important, data transformations). It then compares the functional server proposed to a standard tool (Fuseki) demonstrating that the first one can be twice to ten times faster to answer queries.

Keywords: data transformation, functional programming, information server, optimization

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Authors: Nermin Sökmen

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An effort estimation model is needed for software-intensive projects that consist of hardware, embedded software or some combination of the two, as well as high level software solutions. This paper first focuses on functional decomposition techniques to measure functional complexity of a computer system and investigates its impact on system development effort. Later, it examines effects of technical difficulty and design team capability factors in order to construct the best effort estimation model. With using traditional regression analysis technique, the study develops a system development effort estimation model which takes functional complexity, technical difficulty and design team capability factors as input parameters. Finally, the assumptions of the model are tested.

Keywords: functional complexity, functional decomposition, development effort, technical difficulty, design team capability, regression analysis

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Authors: Reza Nasrollahpour, Mohamad Hidayat Bin Jamal, Zulhilmi Bin Ismail

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Density currents are generated when the fluid of one density is released into another fluid with a different density. These currents occur in a variety of natural and man-made environments, and this emphasises the importance of studying them. In most practical cases, the density currents flow over the surfaces which are not plane; however, there have been limited investigations in this regard. This study uses laboratory experiments to analyse the influence of bottom roughness on the velocity distribution within these dense underflows. The currents are analysed over a plane surface and three different configurations of beam-roughened beds. The velocity profiles are collected using Acoustic Doppler Velocimetry technique, and the distribution of velocity within these currents is formulated for the tested beds. The results indicate that the empirical power and Gaussian relations can describe the velocity distribution in the inner and outer regions of the profiles, respectively. Moreover, it is found that the bottom roughness is the primary controlling parameter in the inner region.

Keywords: density currents, velocity profiles, Acoustic Doppler Velocimeter, bed roughness

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Authors: Hiroshi Katanoda, Mohd Hazwan bin Yusof

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A theoretical investigation from the viewpoint of gas-dynamics and thermodynamics was carried out, in order to clarify the energy separation mechanism in a viscous compressible vortex, as a primary flow element in a uni-flow vortex tube. The mathematical solutions of tangential velocity, density and temperature in a viscous compressible vortical flow were used in this study. It is clear that a total temperature in the vortex core falls well below that distant from the vortex core in the radial direction, causing a region with higher total temperature, compared to the distant region, peripheral to the vortex core.

Keywords: energy separation mechanism, theoretical analysis, vortex tube, vortical flow

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Authors: Rajkumar N. Ingle

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In this paper, the existence of a solution of nonlinear functional random differential equations of the first order is proved under caratheodory condition. The study of the functional random differential equation has got importance in the random analysis of the dynamical systems of universal phenomena. Objectives: Nonlinear functional random differential equation is useful to the scientists, engineers, and mathematicians, who are engaged in N.F.R.D.E. analyzing a universal random phenomenon, govern by nonlinear random initial value problems of D.E. Applications of this in the theory of diffusion or heat conduction. Methodology: Using the concepts of probability theory, functional analysis, generally the existence theorems for the nonlinear F.R.D.E. are prove by using some tools such as fixed point theorem. The significance of the study: Our contribution will be the generalization of some well-known results in the theory of Nonlinear F.R.D.E.s. Further, it seems that our study will be useful to scientist, engineers, economists and mathematicians in their endeavors to analyses the nonlinear random problems of the universe in a better way.

Keywords: Random Fixed Point Theorem, functional random differential equation, N.F.R.D.E., universal random phenomenon

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Authors: S. Benkraouda, Z. Djelloul-Khedda, B. Yagoubi

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we present a method for early detection of forest fires from a thermal infrared satellite image, using the image matrix of the probability of belonging. The principle of the method is to compare a theoretical mathematical model to an experimental model. We considered that each line of the image matrix, as an embodiment of a non-stationary random process. Since the distribution of pixels in the satellite image is statistically dependent, we divided these lines into small stationary and ergodic intervals to characterize the image by an adequate mathematical model. A standard deviation was chosen to generate random variables, so each interval behaves naturally like white Gaussian noise. The latter has been selected as the mathematical model that represents a set of very majority pixels, which we can be considered as the image background. Before modeling the image, we made a few pretreatments, then the parameters of the theoretical Gaussian model were extracted from the modeled image, these settings will be used to calculate the probability of each interval of the modeled image to belong to the theoretical Gaussian model. The high intensities pixels are regarded as foreign elements to it, so they will have a low probability, and the pixels that belong to the background image will have a high probability. Finally, we did present the reverse of the matrix of probabilities of these intervals for a better fire detection.

Keywords: forest fire, forest fire detection, satellite image, normal distribution, theoretical gaussian model, thermal infrared matrix image

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Authors: Thirupathi Thippani, Kothandaraman Ramanujam

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Current research on energy storage has been paid to metal-air batteries, because of attractive alternate energy source for the future. Metal – air batteries have the probability to significantly increase the power density, decrease the cost of energy storage and also used for a long time due to its high energy density, low-level pollution, light weight. The performance of these batteries mostly restricted by the slow kinetics of the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) on cathode during battery discharge and charge. The ORR and OER are conventionally carried out with precious metals (such as Pt) and metal oxides (such as RuO₂ and IrO₂) as catalysts separately. However, these metal-based catalysts are regularly undergoing some difficulties, including high cost, low selectivity, poor stability and unfavorable to environmental effects. So, in order to develop the active, stable, corrosion resistance and inexpensive bi-functional catalyst material is mandatory for the commercialization of zinc-air rechargeable battery technology. We have attempted and synthesized non-precious metal (NPM) catalysts comprising cobalt and N-doped multiwalled carbon nanotubes (N-MWCNTs-Co) were synthesized by the solid-state pyrolysis (SSP) of melamine with Co₃O₄. N-MWCNTs-Co acts as an excellent electrocatalyst for both the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER), and hence can be used in secondary metal-air batteries and in unitized regenerative fuel cells. It is important to study the OER and ORR at high concentrations of KOH as most of the metal-air batteries employ KOH concentrations > 4M. In the first 16 cycles of the zinc-air battery while using N-MWCNTs-Co, 20 wt.% Pt/C or 20 wt.% IrO₂/C as air electrodes. In the ORR regime (the discharge profile of the zinc-air battery), the cell voltage exhibited by N-MWCNTs-Co was 44 and 83 mV higher (based on 5th cycle) in comparison to of 20 wt.% Pt/C and 20 wt.% IrO₂/C respectively. To demonstrate this promise, a zinc-air battery was assembled and tested at a current density of 0.5 Ag⁻¹ for charge-discharge 100 cycles.

Keywords: oxygen reduction reaction (ORR), oxygen evolution reaction(OER), non-platinum, zinc air battery

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Authors: Chun-Wei Yeh, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Reducing greenhouse gases or converting them into fuels and chemicals with added value is vital for the environment. Given the enhanced techniques for hydrocarbon extraction in this context, the catalytic conversion of methane to methanol is particularly intriguing for future applications as vehicle fuels and/or bulk chemicals. Metal-organic frameworks (MOFs) have received much attention recently for the oxidation of methane to methanol. In addition, biomimetic material, particulate methane monooxygenase (pMMO), has been reported to convert methane using copper oxide clusters as active sites. Inspired by these, in this study, we considered the well-known MIL-53(Al) MOF as support for copper oxide clusters (Cu2Ox, Cu3Ox) to investigate their reactivity towards methane oxidation using Density Functional Theory (DFT) calculations. The copper oxide clusters (Cu2O2, Cu3O2) are modeled by oxidizing copper clusters (Cu2, Cu3) with two oxidizers, O2 and N2O. The initial C-H bond activation barriers on Cu2O2/MIL-53(Al) and Cu3O2/MIL-53(Al) catalysts are 0.70 eV and 0.64 eV, respectively, and are the rate-determining steps in the overall methane conversion to methanol reactions. The desorption energy of the methanol over the Cu2O/MIL-53(Al) and Cu3O/MIL-53(Al) is 0.71eV and 0.75 eV, respectively. Furthermore, to explore the prospect of catalyst reusability, we considered the different oxidants and proposed the different reaction pathways for completing the reaction cycle and regenerating the active copper oxide clusters. To know the reason for the difference between bi-copper and tri-cooper systems, we also did an electronic analysis. Finally, we calculate the Microkinetic Simulation. The result shows that the reaction can happen at room temperature.

Keywords: DFT study, copper oxide cluster, MOFs, methane conversion

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Authors: Na Li, Samuel Simon Araya, Søren Knudsen Kær

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This study investigates the effects of operating parameters of different current density, temperature and pressure on the performance of a proton exchange membrane (PEM) water electrolysis stack. A 7-cell PEM water electrolysis stack was assembled and tested under different operation modules. The voltage change and polarization curves under different test conditions, namely current density, temperature and pressure, were recorded. Results show that higher temperature has positive effect on overall stack performance, where temperature of 80 ℃ improved the cell performance greatly. However, the cathode pressure and current density has little effect on stack performance.

Keywords: PEM electrolysis stack, current density, temperature, pressure

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Authors: Panisa Harnpathananun

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This paper is 'Practical Experience Analysis' which aims to analyze critical obstacles hampering the growth of the functional milk industry and suggest recommendations to overcome those obstacles. Using the Sectoral Innovation System (SIS) along value chain analysis, it is found that restriction in regulation of milk disinfection process, difficulty of dairy entrepreneurs for health claim approval of functional food and beverage and lack of intermediary between entrepreneurs and certified units for certification of functional foods and milk are major causes that needed to be resolved. Consequently, policy recommendations are proposed to tackle the problems occurring throughout the value chain. For the upstream, a collaborative platform using the quadruple helix model is proposed in a pattern of effective dairy cooperatives. For the midstream, regulation issues of new process, extended shelf life (ESL) milk, or prolonged milk are necessary, which can be extended the global market opportunity. For the downstream, mechanism of intermediary between entrepreneurs and certified units can be assisted in certified process of functional milk, especially a process of 'health claim' approval.

Keywords: Thailand, functional milk, supply chain, quadruple helix, intermediary, functional food

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Authors: Abdulaziz Alkathiry

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Concussion is a common brain injury that affect physical and cognitive performance. While several studies indicated that adolescents are more likely to develop concussion, in the last decade concussion has been mainly explored in adults. Migraine has been identified as a common symptom reported after concussion and was tied with worse prognoses. Hence, we aimed to investigate the effect of migraine on functional performance and self-reported symptoms in children with concussion. This cross-sectional study involved 35 symptomatic children aged 9 – 17 years recruited within 1 year from their concussion injury at a tertiary balance center. Participants’ symptoms and functional performance were assessed using the post-concussion symptoms scale (PCSS) and the functional gait assessment (FGA) respectively. Concussed children with migraine showed significantly worse symptoms including fatigue, sleeping impairment, difficulty concentrating, and visual problems (P < 0.05). Functional performance didn’t show differences between concussed children with and without migraine. Although concussed children with and without migraine didn’t show any differences on functional performance, worse cognitive symptoms were found in concussed children with migraine. A customized treatment approach is indicated in the presence of migraine for the management of children with concussion. Keywords: Concussion; Migraine; Balance; Post-Concussion Symptoms Scale; Functional Gait Assessment

Keywords: concussion, migraine, post-concussion symptoms scale, functional gait assessment, balance

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Authors: Habib Alehossein, M. S. K. Fernando

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Soil density depends on the volume of the voids and the proportion of the water and air in the voids. However, there is a limit to the contraction of the voids at any given compaction energy, whereby additional water is used to reduce the void volume further by lubricating the particles' frictional contacts. Hence, at an optimum moisture content and specific compaction energy, the density of unsaturated soil can be maximized where the void volume is minimum. However, when considering a full compaction curve and permutations and variations of all these components (soil, air, water, and energy), laboratory soil compaction tests can become expensive, time-consuming, and exhausting. Therefore, analytical methods constructed on a few test data can be developed and used to reduce such unnecessary efforts significantly. Concentrating on the compaction testing results, this study discusses the analytical modelling method developed for some fine-grained and coarse-grained soils of Queensland. Soil properties and characteristics, such as full functional compaction curves under various compaction energy conditions, were studied and developed for a few soil types. Using MATLAB, several generic analytical codes were created for this study, covering all possible compaction parameters and results as they occur in a soil mechanics lab. These MATLAB codes produce a family of curves to determine the relationships between the density, moisture content, void ratio, saturation, and compaction energy.

Keywords: analytical, MATLAB, modelling, compaction curve, void ratio, saturation, moisture content

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Authors: Sutapa Mondal Roy, Suban K. Sahoo

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The primary aim of this work is to synthesis silver nanoparticles (AgNPs) through environmentally benign routes to avoid any chemical toxicity related undesired side effects. The nanoparticles were stabilized with drug ciprofloxacin (Cp) and were studied for their effectiveness as drug delivery agent. Targeted drug delivery improves the therapeutic potential of drugs at the diseased site as well as lowers the overall dose and undesired side effects. The small size of nanoparticles greatly facilitates the transport of active agents (drugs) across biological membranes and allows them to pass through the smallest capillaries in the body that are 5-6 μm in diameter, and can minimize possible undesired side effects. AgNPs are non-toxic, inert, stable, and has a high binding capacity and thus can be considered as biomaterials. AgNPs were synthesized from the nutrient broth supernatant after the culture of environment-friendly bacteria Bacillus subtilis. The AgNPs were found to show the surface plasmon resonance (SPR) band at 425 nm. The Cp capped Ag nanoparticles formation was complete within 30 minutes, which was confirmed from absorbance spectroscopy. Physico-chemical nature of the AgNPs-Cp system was confirmed by Dynamic Light Scattering (DLS), Transmission Electron Microscopy (TEM) etc. The AgNPs-Cp system size was found to be in the range of 30-40 nm. To monitor the kinetics of drug release from the surface of nanoparticles, the release of Cp was carried out by careful dialysis keeping AgNPs-Cp system inside the dialysis bag at pH 7.4 over time. The drug release was almost complete after 30 hrs. During the drug delivery process, to understand the AgNPs-Cp system in a better way, the sincere theoretical investigation is been performed employing Density Functional Theory. Electronic charge transfer, electron density, binding energy as well as thermodynamic properties like enthalpy, entropy, Gibbs free energy etc. has been predicted. The electronic and thermodynamic properties, governed by the AgNPs-Cp interactions, indicate that the formation of AgNPs-Cp system is exothermic i.e. thermodynamically favorable process. The binding energy and charge transfer analysis implies the optimum stability of the AgNPs-Cp system. Thus, the synthesized Cp-Ag nanoparticles can be effectively used for biological purposes due to its environmentally benign routes of synthesis procedures, which is clean, biocompatible, non-toxic, safe, cost-effective, sustainable and eco-friendly. The Cp-AgNPs as biomaterials can be successfully used for drug delivery procedures due to slow release of drug from nanoparticles over a considerable period of time. The kinetics of the drug release show that this drug-nanoparticle assembly can be effectively used as potential tools for therapeutic applications. The ease of synthetic procedure, lack of possible chemical toxicity and their biological activity along with excellent application as drug delivery agent will open up vista of using nanoparticles as effective and successful drug delivery agent to be used in modern days.

Keywords: silver nanoparticles, ciprofloxacin, density functional theory, drug delivery

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Authors: Mona Shawky, Khaled M. Elsheikh, Heba M. Darwish, Eman Abd El Elsamea

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Seams are the basic component in the structure of any apparel. The seam quality of the garment is a term that indicates both the aesthetic and functional performance of the garment. Seam slippage is one of the important properties that determine garment performance. Lightweight fabrics are preferred for their aesthetic properties. Since seam slippage is one of the most occurable faults for woven garments, in this study, a design of experiment of the following sewing parameters (three levels of needle size, three levels of stitch density, three levels of the seam allowance, two levels of sewing thread count, and two fabric types) was used to obtain the effect of the interaction between different sewing parameters on-seam slippage force. Two lightweight polyester woven fabrics with different constructions were used with lock stitch 301 to perform this study. Regression equations which can predict seam slippage force in both warp and weft directions were concluded. It was found that fabric type has a significant positive effect on seam slippage force in the warp direction, while it has a significant negative effect on seam slippage force on weft direction. Also, the interaction between needle size and stitch density has a significant positive effect on seam slippage force on warp direction, while the interaction between stitch density and seam allowance has a negative effect on seam slippage force in the weft direction.

Keywords: needle size, regression equation, seam allowance, seam slippage, stitch density

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Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

Abstract:

Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

Procedia PDF Downloads 179

Authors: E. S. Kozlyakova, A. A. Eliseev, A. V. Moskin, A. Y. Akhrorov, P. S. Berdonosov, V. A. Dolgikh, K. N. Denisova, P. Lemmens, B. Rahaman, S. Das, T. Saha-Dasgupta, A. N. Vasiliev, O. S. Volkova

Abstract:

Considerable attention has been paid recently to FeTe₂O₅Cl due to reduced dimensionality and frustration in the magnetic subsystem, succession of phase transitions, and multiferroicity. The efforts to grow its selenite sibling resulted in mixed halide compound, Fe(Te₁.₅Se₀.₅)O₅Cl, which was found crystallizing in a new structural type and possessing properties drastically different from those of a parent system. Hereby we report the studies of magnetization M and specific heat Cₚ, combined with Raman spectroscopy and density functional theory calculations in Fe(Te₁.₅Se₀.₅)O₅Cl. Its magnetic subsystem features weakly coupled Fe³⁺ - Fe³⁺ dimers showing the regime of short-range correlations at TM ~ 70 K and long-range order at TN = 22 K. In a magnetically ordered state, sizable spin-orbital interactions lead to a small canting of Fe³⁺ moments. The density functional theory calculations of leading exchange interactions were found in agreement with measurements of thermodynamic properties and Raman spectroscopy. Besides, because of the relatively large magnetic moment of the Fe³⁺ ion, we found that magnetic dipole-dipole interactions contribute significantly to experimentally observed orientation of magnetization easy axis in ac-plane. As a conclusion, we suggest a model of magnetic subsystem in magnetically ordered state of Fe(Te₁.₅Se₀.₅)O₅Cl based on a model of interacting dimers.

Keywords: dipole-dipole interactions, low dimensional magnetism, selenite, spin canting

Procedia PDF Downloads 131

Authors: Esmat Mohammadinasab

Abstract:

The aim of this paper is to investigate theoretically and establish a predictive model for determination LogP of armchair polyhex BN nanotubes by using simple descriptors. The relationship between the octanol-water partition coefficient (LogP) and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory (DFT) electric moments and physico-chemical properties of those nanotubes are calculated. The DFT method performed based on the Becke’s 3-parameter formulation with the Lee-Yang-Parr functional (B3LYP) method and 3-21G standard basis sets. For the first time, the relationship between partition coefficient and different properties of polyhex BN nanotubes is investigated.

Keywords: topological indices, quantum descriptors, DFT method, nanotubes

Procedia PDF Downloads 316

Authors: Yuan Zhang

Abstract:

Along with large population and great demands for urban development, Hong Kong serves as a typical high-density city with multiple altitudes, advanced three-dimensional traffic system, rich city open space, etc. This paper contributes to analyzing its complex urban form and evolution mechanism from three aspects of view, separately as time, space and buildings. Taking both horizontal and vertical dimension into consideration, this paper provides a perspective to explore the fascinating process of growing and space folding in the urban form of high-density city, also as a research reference for related high-density urban design.

Keywords: evolution mechanism, high-density city, Hong Kong, urban form

Procedia PDF Downloads 378

Authors: Ruey-Chi Wang, Po-Hsiang Huang, Ping-Chang Chuang, Shu-Jen Chen

Abstract:

High-performance Li: CuO/reduced graphene oxide (RGO) flexible electrodes for supercapacitors were fabricated via a low-temperature and low-cost route. To increase energy density while maintaining high power density and long-term cyclability, Li was doped to increase the electrical conductivity of CuO particles between RGO flakes. Electrochemical measurements show that the electrical conductivity, specific capacitance, energy density, and rate capability were all enhanced by Li incorporation. The optimized Li:CuO/RGO electrodes show a high energy density of 179.9 Wh/kg and a power density of 900.0 W/kg at a current density of 1 A/g. Cyclic life tests show excellent stability over 10,000 cycles with a capacitance retention of 93.2%. Li doping improves the electrochemical performance of CuO, making CuO a promising pseudocapacitive material for fabricating low-cost excellent supercapacitors.

Keywords: supercapacitor, CuO, RGO, lithium

Procedia PDF Downloads 150